2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid

C11H14N2O6S — CID 174251268

IUPAC2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESNC(C(C(=O)O)C(=O)OCc1ccccc1)S(N)(=O)=O
InChIInChI=1S/C11H14N2O6S/c12-9(20(13,17)18)8(10(14)15)11(16)19-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,14,15)(H2,13,17,18)
InChIKeyJBXLLYAWHVLBSS-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.00
Rot. Bonds6

About 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid

2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 174251268) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID174251268
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESNC(C(C(=O)O)C(=O)OCc1ccccc1)S(N)(=O)=O
InChIInChI=1S/C11H14N2O6S/c12-9(20(13,17)18)8(10(14)15)11(16)19-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,14,15)(H2,13,17,18)
InChIKeyJBXLLYAWHVLBSS-UHFFFAOYSA-N
XLogP-1.00
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
CID 174331806
2-[amino(anilino)methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174383732
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
CID 174669544
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl 2,3-diaminopropanoate
CID 19891176
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
CID 123745058

Frequently Asked Questions

What is the IUPAC name of 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid (CID 174251268) is 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid is NC(C(C(=O)O)C(=O)OCc1ccccc1)S(N)(=O)=O.
What is the InChIKey of 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is JBXLLYAWHVLBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c12-9(20(13,17)18)8(10(14)15)11(16)19-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,14,15)(H2,13,17,18).
What are the key properties of 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid?
2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 302.31 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 174251268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).